2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline

C33H25Cl4N — CID 171061917

IUPAC2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline
SMILESCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(N)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C33H25Cl4N/c1-20-18-29(31(21-2-10-25(34)11-3-21)22-4-12-26(35)13-5-22)33(38)30(19-20)32(23-6-14-27(36)15-7-23)24-8-16-28(37)17-9-24/h2-19,31-32H,38H2,1H3
InChIKeyAAIYMKLDWOMPRU-UHFFFAOYSA-N
MW577.38 g/mol
LogP10.55
Rot. Bonds6

About 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline

2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline (PubChem CID 171061917) has the molecular formula C33H25Cl4N and a molecular weight of 577.38 g/mol. Its IUPAC name is 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline
PubChem CID171061917
Molecular FormulaC33H25Cl4N
Molecular Weight577.38 g/mol
Exact Mass575.07
IUPAC Name2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline
SMILESCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(N)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C33H25Cl4N/c1-20-18-29(31(21-2-10-25(34)11-3-21)22-4-12-26(35)13-5-22)33(38)30(19-20)32(23-6-14-27(36)15-7-23)24-8-16-28(37)17-9-24/h2-19,31-32H,38H2,1H3
InChIKeyAAIYMKLDWOMPRU-UHFFFAOYSA-N
XLogP10.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.38
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline (CID 171061917) is 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline is Cc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(N)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline?
The InChIKey is AAIYMKLDWOMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl4N/c1-20-18-29(31(21-2-10-25(34)11-3-21)22-4-12-26(35)13-5-22)33(38)30(19-20)32(23-6-14-27(36)15-7-23)24-8-16-28(37)17-9-24/h2-19,31-32H,38H2,1H3.
What are the key properties of 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline?
2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline has a molecular weight of 577.38 g/mol, XLogP of 10.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[bis(4-chlorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 171061917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).